Information card for entry 4021879

Structure parameters

• Common name: MART063
• Chemical name: [(R,S)-2-morpholino-3-spiro-1'-cyclohexyl-3,4-dihydro-2H- = 1,4-benzoxazin-6-yl]nitrile: 5e
• Formula: C18 H23 N3 O2
• Calculated formula: C18 H23 N3 O2
• SMILES: O1C(C2(Nc3cc(ccc13)C#N)CCCCC2)N1CCOCC1
• Title of publication: Electrochemically Induced Cascade Reaction for the Assembly of Libraries of Biologically Relevant 1,4-Benzoxazine Derivatives
• Authors of publication: Daiwang Xu; Angèle Chiaroni; Maurice-Bernard Fleury; Martine Largeron
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6374 - 6381
• a: 10.734 ± 0.004 Å
• b: 10.465 ± 0.004 Å
• c: 15.663 ± 0.006 Å
• α: 90°
• β: 107.34 ± 0.02°
• γ: 90°
• Cell volume: 1679.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No